methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate

C22H18FN3O4S — CID 126145108

IUPACmethyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccc(F)cc2)=C(C#N)[C@H]1c1ccccc1
InChIInChI=1S/C22H18FN3O4S/c1-30-22(29)19-18(13-5-3-2-4-6-13)16(11-24)21(26-20(19)28)31-12-17(27)25-15-9-7-14(23)8-10-15/h2-10,18-19H,12H2,1H3,(H,25,27)(H,26,28)/t18-,19+/m1/s1
InChIKeyIMXVROGGPROMLA-MOPGFXCFSA-N
MW439.47 g/mol
LogP2.94
Rot. Bonds6

About methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126145108) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID126145108
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Namemethyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccc(F)cc2)=C(C#N)[C@H]1c1ccccc1
InChIInChI=1S/C22H18FN3O4S/c1-30-22(29)19-18(13-5-3-2-4-6-13)16(11-24)21(26-20(19)28)31-12-17(27)25-15-9-7-14(23)8-10-15/h2-10,18-19H,12H2,1H3,(H,25,27)(H,26,28)/t18-,19+/m1/s1
InChIKeyIMXVROGGPROMLA-MOPGFXCFSA-N
XLogP2.94
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R,4R)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126141253
methyl (3R,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126323779
methyl (3R,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126323781
methyl (3R,4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42485967
acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126477283
methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1388131
methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3792507
methyl (3R,4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 988706
methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126338885
ethyl (3S,4S)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1050742
methyl (3R,4R)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1385092
methyl (3S,4S)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126154973

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126145108) is methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccc(F)cc2)=C(C#N)[C@H]1c1ccccc1.
What is the InChIKey of methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is IMXVROGGPROMLA-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-30-22(29)19-18(13-5-3-2-4-6-13)16(11-24)21(26-20(19)28)31-12-17(27)25-15-9-7-14(23)8-10-15/h2-10,18-19H,12H2,1H3,(H,25,27)(H,26,28)/t18-,19+/m1/s1.
What are the key properties of methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126145108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).